3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H35F3N4O3 — CID 176781305

IUPAC3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H](NC1CCC(CCC2CC2)(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C(F)(F)F
InChIInChI=1S/C27H35F3N4O3/c1-16(27(28,29)30)31-18-10-13-26(14-11-18,12-9-17-5-6-17)33-21-4-2-3-19-20(21)15-34(25(19)37)22-7-8-23(35)32-24(22)36/h2-4,16-18,22,31,33H,5-15H2,1H3,(H,32,35,36)/t16-,18?,22?,26?/m0/s1
InChIKeyFVLSHVGUAJQAGW-FIJYTMKYSA-N
MW520.60 g/mol
LogP4.27
Rot. Bonds8

About 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176781305) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176781305
Molecular FormulaC27H35F3N4O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC Name3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H](NC1CCC(CCC2CC2)(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C(F)(F)F
InChIInChI=1S/C27H35F3N4O3/c1-16(27(28,29)30)31-18-10-13-26(14-11-18,12-9-17-5-6-17)33-21-4-2-3-19-20(21)15-34(25(19)37)22-7-8-23(35)32-24(22)36/h2-4,16-18,22,31,33H,5-15H2,1H3,(H,32,35,36)/t16-,18?,22?,26?/m0/s1
InChIKeyFVLSHVGUAJQAGW-FIJYTMKYSA-N
XLogP4.27
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-[[1-(4-aminobutyl)-4-methylcyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 170702131
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138627200
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
CID 170702175
(3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701900
3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175995459
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
CID 162700348
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176781305) is 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H](NC1CCC(CCC2CC2)(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1)C(F)(F)F.
What is the InChIKey of 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FVLSHVGUAJQAGW-FIJYTMKYSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-16(27(28,29)30)31-18-10-13-26(14-11-18,12-9-17-5-6-17)33-21-4-2-3-19-20(21)15-34(25(19)37)22-7-8-23(35)32-24(22)36/h2-4,16-18,22,31,33H,5-15H2,1H3,(H,32,35,36)/t16-,18?,22?,26?/m0/s1.
What are the key properties of 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 520.60 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[1-(2-cyclopropylethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176781305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).